Record Information |
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Version | 1.0 |
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Created at | 2021-01-06 00:47:41 UTC |
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Updated at | 2021-07-15 17:20:23 UTC |
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NP-MRD ID | NP0015587 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Metatricycloene |
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Provided By | NPAtlas |
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Description | Metatricycloene is found in Streptomyces sp. It was first documented in 2016 (PMID: 27447056). Based on a literature review very few articles have been published on Metatricycloene. |
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Structure | [H]OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]1([H])O[C@]2([H])C([H])=C([H])[C@@]3([H])C([H])=C([H])[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])C(=O)N([H])[H])[C@@]1([H])[C@]23[H] InChI=1S/C22H23NO4/c23-19(24)9-6-5-7-15-11-12-16-13-14-18-22(16)21(15)17(27-18)8-3-1-2-4-10-20(25)26/h1-18,21-22H,(H2,23,24)(H,25,26)/b2-1+,7-5+,8-3+,9-6+,10-4+/t15-,16-,17-,18-,21-,22+/m1/s1 |
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Synonyms | Value | Source |
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(2E,4E,6E)-7-{10-[(1E,3E)-4-(C-hydroxycarbonimidoyl)buta-1,3-dien-1-yl]-3-oxatricyclo[5.3.1.0,]undeca-5,8-dien-2-yl}hepta-2,4,6-trienoate | Generator |
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Chemical Formula | C22H23NO4 |
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Average Mass | 365.4290 Da |
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Monoisotopic Mass | 365.16271 Da |
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IUPAC Name | (2E,4E,6E)-7-[(1S,2R,4R,7R,10R,11R)-10-[(1E,3E)-4-carbamoylbuta-1,3-dien-1-yl]-3-oxatricyclo[5.3.1.0^{4,11}]undeca-5,8-dien-2-yl]hepta-2,4,6-trienoic acid |
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Traditional Name | (2E,4E,6E)-7-[(1S,2R,4R,7R,10R,11R)-10-[(1E,3E)-4-carbamoylbuta-1,3-dien-1-yl]-3-oxatricyclo[5.3.1.0^{4,11}]undeca-5,8-dien-2-yl]hepta-2,4,6-trienoic acid |
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CAS Registry Number | Not Available |
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SMILES | NC(=O)\C=C\C=C\C1C=CC2C=CC3OC(\C=C\C=C\C=C\C(O)=O)C1C23 |
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InChI Identifier | InChI=1S/C22H23NO4/c23-19(24)9-6-5-7-15-11-12-16-13-14-18-22(16)21(15)17(27-18)8-3-1-2-4-10-20(25)26/h1-18,21-22H,(H2,23,24)(H,25,26)/b2-1+,7-5+,8-3+,9-6+,10-4+ |
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InChI Key | AQEGYTZKJNBFQS-KIMWIMGTSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Classification | Not classified |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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